methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate

C30H31F3N2O4 — CID 67483179

IUPACmethyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)Nc2cc(OC)cc(C(F)(F)F)c2)c2ccccc2C2CCCCC2)cc1
InChIInChI=1S/C30H31F3N2O4/c1-38-25-17-23(30(31,32)33)16-24(18-25)34-29(37)35(19-20-12-14-22(15-13-20)28(36)39-2)27-11-7-6-10-26(27)21-8-4-3-5-9-21/h6-7,10-18,21H,3-5,8-9,19H2,1-2H3,(H,34,37)
InChIKeyDPZILSVMCVLTHS-UHFFFAOYSA-N
MW540.58 g/mol
LogP7.79
Rot. Bonds7

About methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate

methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate (PubChem CID 67483179) has the molecular formula C30H31F3N2O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate
PubChem CID67483179
Molecular FormulaC30H31F3N2O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC Namemethyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)Nc2cc(OC)cc(C(F)(F)F)c2)c2ccccc2C2CCCCC2)cc1
InChIInChI=1S/C30H31F3N2O4/c1-38-25-17-23(30(31,32)33)16-24(18-25)34-29(37)35(19-20-12-14-22(15-13-20)28(36)39-2)27-11-7-6-10-26(27)21-8-4-3-5-9-21/h6-7,10-18,21H,3-5,8-9,19H2,1-2H3,(H,34,37)
InChIKeyDPZILSVMCVLTHS-UHFFFAOYSA-N
XLogP7.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate (CID 67483179) is methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)Nc2cc(OC)cc(C(F)(F)F)c2)c2ccccc2C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate?
The InChIKey is DPZILSVMCVLTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O4/c1-38-25-17-23(30(31,32)33)16-24(18-25)34-29(37)35(19-20-12-14-22(15-13-20)28(36)39-2)27-11-7-6-10-26(27)21-8-4-3-5-9-21/h6-7,10-18,21H,3-5,8-9,19H2,1-2H3,(H,34,37).
What are the key properties of methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate?
methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate has a molecular weight of 540.58 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate is sourced from PubChem (CID 67483179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).